methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

C14H21BrClNO3 — CID 171241793

IUPACmethyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCCOc1ccc(Br)cc1[C@@H](N)C(C)(C)C(=O)OC.Cl
InChIInChI=1S/C14H20BrNO3.ClH/c1-5-19-11-7-6-9(15)8-10(11)12(16)14(2,3)13(17)18-4;/h6-8,12H,5,16H2,1-4H3;1H/t12-;/m1./s1
InChIKeyFJMXAMDEYSBWPI-UTONKHPSSA-N
MW366.68 g/mol
LogP3.47
Rot. Bonds5

About methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171241793) has the molecular formula C14H21BrClNO3 and a molecular weight of 366.68 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171241793
Molecular FormulaC14H21BrClNO3
Molecular Weight366.68 g/mol
Exact Mass365.04
IUPAC Namemethyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCCOc1ccc(Br)cc1[C@@H](N)C(C)(C)C(=O)OC.Cl
InChIInChI=1S/C14H20BrNO3.ClH/c1-5-19-11-7-6-9(15)8-10(11)12(16)14(2,3)13(17)18-4;/h6-8,12H,5,16H2,1-4H3;1H/t12-;/m1./s1
InChIKeyFJMXAMDEYSBWPI-UTONKHPSSA-N
XLogP3.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.68
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171245747
(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241804
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239335
methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171250033
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262938
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
methyl (3R)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171253262
methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171248136

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171241793) is methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is CCOc1ccc(Br)cc1[C@@H](N)C(C)(C)C(=O)OC.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is FJMXAMDEYSBWPI-UTONKHPSSA-N. The full InChI is InChI=1S/C14H20BrNO3.ClH/c1-5-19-11-7-6-9(15)8-10(11)12(16)14(2,3)13(17)18-4;/h6-8,12H,5,16H2,1-4H3;1H/t12-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 366.68 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171241793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).